ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate

C19H14O2S — CID 14770247

IUPACethyl naphtho[1,2-g][1]benzothiole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc3c4ccccc4ccc3c2s1
InChIInChI=1S/C19H14O2S/c1-2-21-19(20)17-11-13-8-9-15-14-6-4-3-5-12(14)7-10-16(15)18(13)22-17/h3-11H,2H2,1H3
InChIKeyNALWIKZWDNXMJN-UHFFFAOYSA-N
MW306.39 g/mol
LogP5.38
Rot. Bonds2

About ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate

ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate (PubChem CID 14770247) has the molecular formula C19H14O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Nameethyl naphtho[1,2-g][1]benzothiole-2-carboxylate
PubChem CID14770247
Molecular FormulaC19H14O2S
Molecular Weight306.39 g/mol
Exact Mass306.07
IUPAC Nameethyl naphtho[1,2-g][1]benzothiole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc3c4ccccc4ccc3c2s1
InChIInChI=1S/C19H14O2S/c1-2-21-19(20)17-11-13-8-9-15-14-6-4-3-5-12(14)7-10-16(15)18(13)22-17/h3-11H,2H2,1H3
InChIKeyNALWIKZWDNXMJN-UHFFFAOYSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.39
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate?
The IUPAC name of ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate (CID 14770247) is ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate.
What is the SMILES notation for ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate?
The canonical SMILES for ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate is CCOC(=O)c1cc2ccc3c4ccccc4ccc3c2s1.
What is the InChIKey of ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate?
The InChIKey is NALWIKZWDNXMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O2S/c1-2-21-19(20)17-11-13-8-9-15-14-6-4-3-5-12(14)7-10-16(15)18(13)22-17/h3-11H,2H2,1H3.
What are the key properties of ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate?
ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate has a molecular weight of 306.39 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 14770247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).